Reactivity of a model of b3p3-doped nanographene with up to three co2 molecules

HIGHLIGHTS

  • who: Maxime Ferrer from the Instituto de Quu00edmica Mu00e9dica (CSIC), Juan de la Cierva, , Madrid, SpainUniversidad have published the research work: Reactivity of a model of B3P3-doped nanographene with up to three CO2 molecules, in the Journal: Scientific Reports Scientific Reports
  • what: The capture of C u00ad O2 molecules by the B u00ad 3P3-NG compound was studied by means of DFT computational methods.

SUMMARY

    The MEP of B ­ 3P3-NG has been calculated on the 0.001 a.u. electron_density isosurface to predict the most probable positions to fix . . .

     

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